REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1h26_1_B DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.787 176.094 -0.511 0.000 1.182 175 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 175 V CB 0.000 31.878 31.823 0.092 0.000 1.184 176 P HA 0.078 nan 4.420 nan 0.000 0.238 176 P C 0.125 177.186 177.300 -0.399 0.000 1.434 176 P CA 0.977 63.505 63.100 -0.953 0.000 1.292 176 P CB 0.457 31.853 31.700 -0.507 0.000 1.804 177 D N 0.200 120.407 120.400 -0.321 0.000 2.266 177 D HA -0.002 4.638 4.640 -0.000 0.000 0.304 177 D C 0.331 176.336 176.300 -0.493 0.000 1.080 177 D CA 0.242 54.014 54.000 -0.379 0.000 0.850 177 D CB 0.504 41.034 40.800 -0.450 0.000 1.515 177 D HN 0.105 nan 8.370 nan 0.000 0.531 178 Y N -0.130 120.176 120.300 0.009 0.000 2.500 178 Y HA 0.224 4.774 4.550 -0.000 0.000 0.246 178 Y C 1.755 177.764 175.900 0.182 0.000 1.146 178 Y CA -0.167 57.982 58.100 0.081 0.000 1.230 178 Y CB 0.073 38.577 38.460 0.073 0.000 1.214 178 Y HN -0.020 nan 8.280 nan 0.000 0.526 179 H N 0.650 119.802 119.070 0.137 0.000 2.319 179 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 179 H C 2.058 177.468 175.328 0.137 0.000 1.097 179 H CA 1.927 58.045 56.048 0.118 0.000 1.285 179 H CB -0.104 29.704 29.762 0.077 0.000 1.368 179 H HN 0.420 nan 8.280 nan 0.000 0.495 180 E N 0.190 120.536 120.200 0.243 0.000 2.023 180 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 180 E C 1.739 178.471 176.600 0.220 0.000 1.003 180 E CA 1.329 57.846 56.400 0.196 0.000 0.809 180 E CB 0.129 29.902 29.700 0.122 0.000 0.755 180 E HN 0.449 nan 8.360 nan 0.000 0.449 181 D N 0.499 121.016 120.400 0.195 0.000 2.116 181 D HA -0.212 4.428 4.640 -0.000 0.000 0.193 181 D C 2.124 178.555 176.300 0.219 0.000 0.998 181 D CA 1.192 55.309 54.000 0.194 0.000 0.836 181 D CB -0.403 40.519 40.800 0.203 0.000 0.951 181 D HN 0.309 nan 8.370 nan 0.000 0.449 182 I N 0.745 121.451 120.570 0.228 0.000 2.127 182 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 182 I C 2.620 178.851 176.117 0.191 0.000 1.075 182 I CA 1.256 62.677 61.300 0.201 0.000 1.334 182 I CB -0.447 37.643 38.000 0.149 0.000 1.040 182 I HN 0.169 nan 8.210 nan 0.000 0.405 183 H N 0.804 119.941 119.070 0.112 0.000 2.352 183 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 183 H C 2.147 177.576 175.328 0.169 0.000 1.097 183 H CA 2.141 58.260 56.048 0.117 0.000 1.311 183 H CB 0.014 29.862 29.762 0.142 0.000 1.377 183 H HN 0.244 nan 8.280 nan 0.000 0.504 184 T N 0.547 115.198 114.554 0.162 0.000 2.746 184 T HA -0.193 4.156 4.350 -0.000 0.000 0.267 184 T C 1.698 176.452 174.700 0.090 0.000 1.039 184 T CA 1.514 63.678 62.100 0.107 0.000 1.142 184 T CB -0.662 68.307 68.868 0.168 0.000 0.866 184 T HN 0.399 nan 8.240 nan 0.000 0.444 185 Y N 1.677 121.990 120.300 0.020 0.000 2.181 185 Y HA -0.039 4.511 4.550 -0.000 0.000 0.288 185 Y C 2.006 177.906 175.900 0.001 0.000 1.146 185 Y CA 0.929 59.037 58.100 0.015 0.000 1.164 185 Y CB -0.612 37.860 38.460 0.019 0.000 0.982 185 Y HN 0.149 nan 8.280 nan 0.000 0.515 186 L N -0.578 120.553 121.223 -0.153 0.000 2.046 186 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 186 L C 2.672 179.541 176.870 -0.000 0.000 1.077 186 L CA 1.105 55.822 54.840 -0.205 0.000 0.747 186 L CB -0.532 41.312 42.059 -0.359 0.000 0.896 186 L HN 0.083 nan 8.230 nan 0.000 0.432 187 R N 0.266 120.778 120.500 0.020 0.000 2.083 187 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 187 R C 2.087 178.377 176.300 -0.018 0.000 1.137 187 R CA 1.755 57.864 56.100 0.014 0.000 0.951 187 R CB -0.616 29.621 30.300 -0.105 0.000 0.851 187 R HN 0.527 nan 8.270 nan 0.000 0.434 188 E N -0.024 120.139 120.200 -0.062 0.000 2.077 188 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 188 E C 1.738 178.267 176.600 -0.118 0.000 0.989 188 E CA 1.005 57.365 56.400 -0.067 0.000 0.800 188 E CB 0.099 29.780 29.700 -0.032 0.000 0.746 188 E HN 0.070 nan 8.360 nan 0.000 0.452 189 M N 1.192 120.641 119.600 -0.252 0.000 2.319 189 M HA -0.100 4.380 4.480 -0.000 0.000 0.265 189 M C 2.165 178.411 176.300 -0.090 0.000 1.068 189 M CA 1.485 56.644 55.300 -0.235 0.000 1.118 189 M CB -0.858 31.483 32.600 -0.430 0.000 1.395 189 M HN 0.312 nan 8.290 nan 0.000 0.435 190 E N 0.124 120.311 120.200 -0.022 0.000 2.153 190 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 190 E C 1.804 178.420 176.600 0.027 0.000 0.988 190 E CA 1.394 57.824 56.400 0.049 0.000 0.811 190 E CB -0.499 29.294 29.700 0.155 0.000 0.746 190 E HN 0.247 nan 8.360 nan 0.000 0.466 191 V N 1.506 121.426 119.914 0.010 0.000 2.407 191 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 191 V C 2.206 178.303 176.094 0.004 0.000 1.055 191 V CA 2.241 64.547 62.300 0.009 0.000 1.049 191 V CB -0.412 31.416 31.823 0.007 0.000 0.662 191 V HN 0.274 nan 8.190 nan 0.000 0.455 192 K N -0.986 119.409 120.400 -0.008 0.000 2.243 192 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 192 K C 1.774 178.372 176.600 -0.002 0.000 1.051 192 K CA 1.208 57.492 56.287 -0.006 0.000 0.970 192 K CB -0.189 32.304 32.500 -0.012 0.000 0.755 192 K HN 0.420 nan 8.250 nan 0.000 0.465 193 C N 1.620 120.920 119.300 0.000 0.000 2.697 193 C HA 0.140 4.600 4.460 -0.000 0.000 0.267 193 C C 0.877 175.885 174.990 0.030 0.000 1.278 193 C CA -0.792 58.233 59.018 0.012 0.000 1.708 193 C CB -1.059 26.688 27.740 0.012 0.000 1.860 193 C HN 0.290 nan 8.230 nan 0.000 0.589 194 K N 2.438 122.856 120.400 0.029 0.000 2.412 194 K HA 0.168 4.488 4.320 -0.000 0.000 0.281 194 K C -2.137 174.488 176.600 0.042 0.000 1.027 194 K CA -0.793 55.518 56.287 0.041 0.000 0.989 194 K CB 0.526 33.046 32.500 0.034 0.000 0.935 194 K HN 0.111 nan 8.250 nan 0.000 0.475 195 P HA 0.000 nan 4.420 nan 0.000 0.274 195 P C -1.436 175.915 177.300 0.086 0.000 1.260 195 P CA -0.295 62.847 63.100 0.070 0.000 0.793 195 P CB 0.342 32.113 31.700 0.118 0.000 1.048 196 K N 0.251 120.716 120.400 0.109 0.000 2.276 196 K HA 0.203 4.523 4.320 -0.000 0.000 0.285 196 K C 0.534 177.231 176.600 0.162 0.000 1.062 196 K CA -0.525 55.828 56.287 0.110 0.000 0.918 196 K CB 0.408 32.957 32.500 0.082 0.000 1.055 196 K HN 0.030 nan 8.250 nan 0.000 0.477 197 V N 3.813 123.765 119.914 0.064 0.000 2.332 197 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 197 V C 1.924 177.999 176.094 -0.032 0.000 1.055 197 V CA 2.236 64.538 62.300 0.003 0.000 1.038 197 V CB -0.623 31.172 31.823 -0.048 0.000 0.651 197 V HN 1.067 nan 8.190 nan 0.000 0.450 198 G N -1.182 107.615 108.800 -0.005 0.000 3.262 198 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.228 198 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.228 198 G C 1.036 175.920 174.900 -0.026 0.000 1.197 198 G CA 0.342 45.419 45.100 -0.039 0.000 0.819 198 G HN 0.719 nan 8.290 nan 0.000 0.531 199 Y N -0.823 119.469 120.300 -0.014 0.000 2.274 199 Y HA 0.025 4.575 4.550 -0.000 0.000 0.290 199 Y C 2.244 178.142 175.900 -0.004 0.000 1.145 199 Y CA 1.148 59.242 58.100 -0.009 0.000 1.203 199 Y CB -0.315 38.143 38.460 -0.004 0.000 0.984 199 Y HN 0.173 nan 8.280 nan 0.000 0.533 200 M N 1.117 120.492 119.600 -0.376 0.000 2.229 200 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 200 M C 1.983 178.247 176.300 -0.060 0.000 1.063 200 M CA 1.439 56.606 55.300 -0.221 0.000 1.114 200 M CB -0.444 31.948 32.600 -0.347 0.000 1.387 200 M HN 0.200 nan 8.290 nan 0.000 0.420 201 K N -0.298 120.064 120.400 -0.064 0.000 2.127 201 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 201 K C 1.222 177.825 176.600 0.004 0.000 1.047 201 K CA 1.128 57.398 56.287 -0.028 0.000 0.927 201 K CB -0.034 32.448 32.500 -0.030 0.000 0.716 201 K HN 0.248 nan 8.250 nan 0.000 0.450 202 K N 0.449 120.869 120.400 0.033 0.000 2.374 202 K HA 0.078 4.398 4.320 -0.000 0.000 0.196 202 K C 0.315 176.948 176.600 0.055 0.000 1.023 202 K CA 0.276 56.588 56.287 0.041 0.000 1.103 202 K CB 0.548 33.078 32.500 0.050 0.000 0.848 202 K HN 0.133 nan 8.250 nan 0.000 0.528 203 Q N 1.787 121.633 119.800 0.076 0.000 2.294 203 Q HA 0.120 4.460 4.340 -0.000 0.000 0.257 203 Q C -1.598 174.429 176.000 0.046 0.000 0.955 203 Q CA -1.458 54.392 55.803 0.078 0.000 0.936 203 Q CB 1.243 30.056 28.738 0.125 0.000 1.188 203 Q HN -0.007 nan 8.270 nan 0.000 0.420 204 P HA -0.087 nan 4.420 nan 0.000 0.217 204 P C 0.425 177.740 177.300 0.026 0.000 1.154 204 P CA 0.966 64.081 63.100 0.025 0.000 0.841 204 P CB 0.538 32.250 31.700 0.020 0.000 0.788 205 D N -0.494 119.926 120.400 0.034 0.000 2.349 205 D HA 0.125 4.765 4.640 -0.000 0.000 0.214 205 D C 0.861 177.186 176.300 0.040 0.000 1.063 205 D CA -0.119 53.901 54.000 0.033 0.000 0.847 205 D CB 0.052 40.873 40.800 0.034 0.000 0.933 205 D HN 0.235 nan 8.370 nan 0.000 0.513 206 I N -2.498 118.103 120.570 0.052 0.000 3.002 206 I HA 0.654 4.824 4.170 -0.000 0.000 0.310 206 I C -0.539 175.606 176.117 0.047 0.000 1.087 206 I CA -0.776 60.559 61.300 0.058 0.000 1.017 206 I CB 2.224 40.276 38.000 0.087 0.000 1.226 206 I HN -0.176 nan 8.210 nan 0.000 0.443 207 T N -1.086 113.492 114.554 0.040 0.000 2.864 207 T HA 0.380 4.730 4.350 -0.000 0.000 0.289 207 T C 0.475 175.183 174.700 0.012 0.000 1.082 207 T CA -0.773 61.335 62.100 0.014 0.000 1.009 207 T CB 1.436 70.308 68.868 0.007 0.000 1.234 207 T HN 0.640 nan 8.240 nan 0.000 0.526 208 N N 0.747 119.436 118.700 -0.020 0.000 2.137 208 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 208 N C 1.951 177.478 175.510 0.028 0.000 1.017 208 N CA 1.710 54.751 53.050 -0.015 0.000 0.859 208 N CB -0.628 37.836 38.487 -0.037 0.000 1.002 208 N HN 0.647 nan 8.380 nan 0.000 0.428 209 S N 0.234 115.949 115.700 0.025 0.000 2.387 209 S HA 0.056 4.526 4.470 -0.000 0.000 0.226 209 S C 1.896 176.527 174.600 0.053 0.000 1.026 209 S CA 0.581 58.804 58.200 0.038 0.000 0.972 209 S CB -0.006 63.203 63.200 0.016 0.000 0.814 209 S HN 0.212 nan 8.310 nan 0.000 0.477 210 M N 0.758 120.386 119.600 0.047 0.000 2.175 210 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 210 M C 2.419 178.767 176.300 0.081 0.000 1.063 210 M CA 1.377 56.711 55.300 0.057 0.000 1.119 210 M CB -0.427 32.204 32.600 0.051 0.000 1.377 210 M HN 0.281 nan 8.290 nan 0.000 0.415 211 R N 1.059 121.611 120.500 0.087 0.000 2.081 211 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 211 R C 2.226 178.590 176.300 0.107 0.000 1.131 211 R CA 1.599 57.764 56.100 0.109 0.000 0.960 211 R CB -0.285 30.082 30.300 0.112 0.000 0.856 211 R HN 0.350 nan 8.270 nan 0.000 0.436 212 A N 1.128 124.009 122.820 0.102 0.000 1.908 212 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 212 A C 2.139 179.799 177.584 0.127 0.000 1.181 212 A CA 1.600 53.709 52.037 0.120 0.000 0.627 212 A CB -0.501 18.595 19.000 0.160 0.000 0.818 212 A HN 0.395 nan 8.150 nan 0.000 0.445 213 I N -1.136 119.506 120.570 0.120 0.000 2.252 213 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 213 I C 2.388 178.609 176.117 0.174 0.000 1.102 213 I CA 0.951 62.326 61.300 0.126 0.000 1.385 213 I CB -0.270 37.779 38.000 0.081 0.000 1.064 213 I HN 0.377 nan 8.210 nan 0.000 0.414 214 L N 0.614 121.939 121.223 0.170 0.000 1.989 214 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 214 L C 2.429 179.461 176.870 0.271 0.000 1.071 214 L CA 1.946 56.937 54.840 0.253 0.000 0.749 214 L CB -0.569 41.607 42.059 0.195 0.000 0.890 214 L HN -0.001 nan 8.230 nan 0.000 0.431 215 V N -0.314 119.697 119.914 0.160 0.000 2.407 215 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 215 V C 2.280 178.425 176.094 0.085 0.000 1.055 215 V CA 1.912 64.267 62.300 0.092 0.000 1.049 215 V CB -0.820 31.025 31.823 0.037 0.000 0.662 215 V HN 0.590 nan 8.190 nan 0.000 0.455 216 D N -1.267 119.206 120.400 0.122 0.000 2.144 216 D HA -0.252 4.388 4.640 -0.000 0.000 0.200 216 D C 1.897 178.294 176.300 0.161 0.000 0.978 216 D CA 1.327 55.394 54.000 0.111 0.000 0.833 216 D CB -0.178 40.694 40.800 0.120 0.000 0.961 216 D HN 0.555 nan 8.370 nan 0.000 0.470 217 W N 0.862 122.187 121.300 0.042 0.000 2.388 217 W HA -0.017 4.643 4.660 -0.000 0.000 0.294 217 W C 1.577 178.132 176.519 0.060 0.000 1.212 217 W CA 0.974 58.349 57.345 0.049 0.000 1.271 217 W CB -0.373 29.120 29.460 0.054 0.000 1.126 217 W HN 0.006 nan 8.180 nan 0.000 0.535 218 L N 0.010 121.157 121.223 -0.127 0.000 2.079 218 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 218 L C 2.312 179.053 176.870 -0.216 0.000 1.081 218 L CA 1.340 55.994 54.840 -0.311 0.000 0.752 218 L CB -1.307 40.690 42.059 -0.104 0.000 0.896 218 L HN -0.140 nan 8.230 nan 0.000 0.433 219 V N -0.044 119.809 119.914 -0.102 0.000 2.287 219 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 219 V C 2.395 178.449 176.094 -0.066 0.000 1.053 219 V CA 1.984 64.251 62.300 -0.054 0.000 1.027 219 V CB -0.582 31.238 31.823 -0.006 0.000 0.646 219 V HN 0.490 nan 8.190 nan 0.000 0.447 220 E N -0.059 120.087 120.200 -0.089 0.000 2.085 220 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 220 E C 2.263 178.766 176.600 -0.162 0.000 0.994 220 E CA 1.603 57.950 56.400 -0.089 0.000 0.801 220 E CB -0.310 29.368 29.700 -0.038 0.000 0.743 220 E HN 0.490 nan 8.360 nan 0.000 0.453 221 V N 1.117 120.840 119.914 -0.319 0.000 2.287 221 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 221 V C 2.442 178.506 176.094 -0.051 0.000 1.053 221 V CA 2.063 64.206 62.300 -0.262 0.000 1.027 221 V CB -1.206 30.328 31.823 -0.483 0.000 0.646 221 V HN 0.424 nan 8.190 nan 0.000 0.447 222 G N -0.363 108.403 108.800 -0.056 0.000 2.476 222 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 222 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 222 G C 1.490 176.409 174.900 0.032 0.000 1.164 222 G CA 0.977 46.089 45.100 0.020 0.000 0.768 222 G HN 0.488 nan 8.290 nan 0.000 0.560 223 E N 0.408 120.605 120.200 -0.005 0.000 2.031 223 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 223 E C 2.375 178.938 176.600 -0.062 0.000 0.994 223 E CA 1.304 57.698 56.400 -0.010 0.000 0.800 223 E CB -0.506 29.186 29.700 -0.013 0.000 0.752 223 E HN 0.502 nan 8.360 nan 0.000 0.447 224 E N 0.232 120.349 120.200 -0.138 0.000 2.114 224 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 224 E C 1.174 177.522 176.600 -0.421 0.000 1.008 224 E CA 1.437 57.647 56.400 -0.316 0.000 0.810 224 E CB -0.348 29.080 29.700 -0.453 0.000 0.739 224 E HN 0.387 nan 8.360 nan 0.000 0.456 225 Y N -0.274 119.988 120.300 -0.063 0.000 2.555 225 Y HA 0.339 4.889 4.550 -0.000 0.000 0.259 225 Y C -0.048 175.842 175.900 -0.017 0.000 1.179 225 Y CA -0.147 57.919 58.100 -0.056 0.000 1.230 225 Y CB 0.373 38.769 38.460 -0.108 0.000 1.146 225 Y HN -0.147 nan 8.280 nan 0.000 0.526 226 K N 0.923 121.372 120.400 0.082 0.000 3.148 226 K HA -0.202 4.118 4.320 -0.000 0.000 0.267 226 K C -0.725 175.939 176.600 0.107 0.000 0.996 226 K CA 0.203 56.535 56.287 0.075 0.000 0.737 226 K CB -1.805 30.727 32.500 0.053 0.000 1.308 226 K HN 0.378 nan 8.250 nan 0.000 0.470 227 L N 1.094 122.387 121.223 0.117 0.000 2.418 227 L HA 0.145 4.485 4.340 -0.000 0.000 0.265 227 L C 1.308 178.244 176.870 0.109 0.000 1.143 227 L CA -0.784 54.125 54.840 0.116 0.000 0.809 227 L CB 0.463 42.592 42.059 0.116 0.000 1.124 227 L HN 0.139 nan 8.230 nan 0.000 0.456 228 Q N 1.417 121.281 119.800 0.106 0.000 2.386 228 Q HA -0.017 4.323 4.340 -0.000 0.000 0.282 228 Q C 0.683 176.757 176.000 0.123 0.000 1.050 228 Q CA 0.047 55.916 55.803 0.111 0.000 0.918 228 Q CB 0.372 29.166 28.738 0.093 0.000 1.266 228 Q HN 0.483 nan 8.270 nan 0.000 0.423 229 N N 1.892 120.681 118.700 0.149 0.000 2.149 229 N HA -0.211 4.529 4.740 -0.000 0.000 0.188 229 N C 1.454 177.098 175.510 0.224 0.000 1.019 229 N CA 1.268 54.433 53.050 0.192 0.000 0.857 229 N CB -0.018 38.603 38.487 0.223 0.000 0.997 229 N HN 0.578 nan 8.380 nan 0.000 0.426 230 E N 0.704 120.979 120.200 0.125 0.000 2.097 230 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 230 E C 1.536 178.194 176.600 0.097 0.000 1.000 230 E CA 1.688 58.136 56.400 0.080 0.000 0.804 230 E CB -0.475 29.250 29.700 0.042 0.000 0.740 230 E HN 0.283 nan 8.360 nan 0.000 0.454 231 T N 1.439 116.047 114.554 0.090 0.000 2.708 231 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 231 T C 1.770 176.472 174.700 0.002 0.000 1.037 231 T CA 1.186 63.321 62.100 0.058 0.000 1.146 231 T CB -0.387 68.532 68.868 0.085 0.000 0.865 231 T HN 0.196 nan 8.240 nan 0.000 0.435 232 L N 0.219 121.462 121.223 0.033 0.000 2.012 232 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 232 L C 2.473 179.284 176.870 -0.099 0.000 1.073 232 L CA 2.073 56.895 54.840 -0.030 0.000 0.748 232 L CB -0.474 41.576 42.059 -0.014 0.000 0.891 232 L HN 0.368 nan 8.230 nan 0.000 0.431 233 H N -0.303 118.721 119.070 -0.077 0.000 2.352 233 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 233 H C 2.254 177.470 175.328 -0.186 0.000 1.097 233 H CA 1.974 57.965 56.048 -0.096 0.000 1.311 233 H CB -0.233 29.492 29.762 -0.062 0.000 1.377 233 H HN 0.274 nan 8.280 nan 0.000 0.504 234 L N -0.343 120.788 121.223 -0.155 0.000 2.017 234 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 234 L C 2.729 179.056 176.870 -0.905 0.000 1.073 234 L CA 1.029 55.569 54.840 -0.501 0.000 0.745 234 L CB -0.558 41.197 42.059 -0.506 0.000 0.894 234 L HN 0.352 nan 8.230 nan 0.000 0.432 235 A N -0.454 122.013 122.820 -0.588 0.000 1.902 235 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 235 A C 2.339 179.765 177.584 -0.263 0.000 1.181 235 A CA 1.798 53.559 52.037 -0.459 0.000 0.623 235 A CB -0.806 18.071 19.000 -0.205 0.000 0.818 235 A HN 0.201 nan 8.150 nan 0.000 0.443 236 V N 1.369 121.168 119.914 -0.193 0.000 2.295 236 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 236 V C 2.563 178.632 176.094 -0.041 0.000 1.049 236 V CA 2.086 64.334 62.300 -0.086 0.000 1.024 236 V CB -0.986 30.780 31.823 -0.095 0.000 0.648 236 V HN 0.805 nan 8.190 nan 0.000 0.447 237 N N -0.082 118.567 118.700 -0.086 0.000 2.094 237 N HA -0.248 4.492 4.740 -0.000 0.000 0.191 237 N C 1.932 177.516 175.510 0.124 0.000 1.023 237 N CA 1.984 55.036 53.050 0.003 0.000 0.857 237 N CB -0.217 38.262 38.487 -0.014 0.000 1.013 237 N HN 0.501 nan 8.380 nan 0.000 0.426 238 Y N 1.261 121.540 120.300 -0.035 0.000 2.242 238 Y HA 0.008 4.558 4.550 -0.000 0.000 0.291 238 Y C 2.492 178.383 175.900 -0.016 0.000 1.137 238 Y CA 0.166 58.237 58.100 -0.048 0.000 1.181 238 Y CB -0.738 37.667 38.460 -0.091 0.000 0.989 238 Y HN 0.069 nan 8.280 nan 0.000 0.527 239 I N -0.190 120.457 120.570 0.128 0.000 2.202 239 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 239 I C 1.902 178.065 176.117 0.077 0.000 1.091 239 I CA 1.496 62.848 61.300 0.086 0.000 1.368 239 I CB -0.311 37.728 38.000 0.064 0.000 1.058 239 I HN 0.061 nan 8.210 nan 0.000 0.410 240 D N 0.713 121.154 120.400 0.069 0.000 2.144 240 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 240 D C 2.348 178.561 176.300 -0.145 0.000 0.978 240 D CA 1.089 55.097 54.000 0.012 0.000 0.833 240 D CB -0.129 40.775 40.800 0.172 0.000 0.961 240 D HN 0.259 nan 8.370 nan 0.000 0.470 241 R N -0.520 119.972 120.500 -0.014 0.000 2.073 241 R HA -0.045 4.295 4.340 -0.000 0.000 0.229 241 R C 2.212 178.471 176.300 -0.069 0.000 1.120 241 R CA 0.610 56.690 56.100 -0.033 0.000 0.967 241 R CB -0.379 29.938 30.300 0.028 0.000 0.862 241 R HN 0.154 nan 8.270 nan 0.000 0.436 242 F N 1.240 121.103 119.950 -0.145 0.000 2.113 242 F HA -0.113 4.414 4.527 -0.000 0.000 0.297 242 F C 1.700 177.378 175.800 -0.204 0.000 1.103 242 F CA 1.398 59.313 58.000 -0.142 0.000 1.248 242 F CB -0.038 38.902 39.000 -0.099 0.000 0.999 242 F HN -0.103 nan 8.300 nan 0.000 0.475 243 L N -0.618 120.539 121.223 -0.109 0.000 2.275 243 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 243 L C 2.324 178.805 176.870 -0.647 0.000 1.119 243 L CA 0.852 55.477 54.840 -0.358 0.000 0.790 243 L CB -0.791 41.052 42.059 -0.361 0.000 0.919 243 L HN 0.073 nan 8.230 nan 0.000 0.443 244 S N -0.395 114.904 115.700 -0.669 0.000 2.419 244 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 244 S C 1.963 176.440 174.600 -0.205 0.000 1.016 244 S CA 1.533 59.508 58.200 -0.375 0.000 0.974 244 S CB -0.041 63.035 63.200 -0.207 0.000 0.786 244 S HN 0.652 nan 8.310 nan 0.000 0.492 245 S N -0.946 114.595 115.700 -0.265 0.000 2.604 245 S HA 0.386 4.856 4.470 -0.000 0.000 0.235 245 S C 0.270 174.700 174.600 -0.284 0.000 1.043 245 S CA -0.412 57.650 58.200 -0.230 0.000 0.997 245 S CB 0.238 63.312 63.200 -0.210 0.000 0.956 245 S HN 0.127 nan 8.310 nan 0.000 0.535 246 M N 2.714 122.072 119.600 -0.403 0.000 2.181 246 M HA 0.468 4.948 4.480 -0.000 0.000 0.323 246 M C -0.290 175.902 176.300 -0.181 0.000 1.004 246 M CA -0.317 54.750 55.300 -0.390 0.000 0.941 246 M CB 1.348 33.449 32.600 -0.832 0.000 1.579 246 M HN 0.225 nan 8.290 nan 0.000 0.427 247 S N 3.011 118.656 115.700 -0.091 0.000 2.531 247 S HA 0.539 5.009 4.470 -0.000 0.000 0.279 247 S C -0.557 174.056 174.600 0.023 0.000 1.305 247 S CA -0.375 57.816 58.200 -0.015 0.000 1.058 247 S CB 0.304 63.499 63.200 -0.008 0.000 0.899 247 S HN 0.526 nan 8.310 nan 0.000 0.493 248 V N 6.360 126.313 119.914 0.064 0.000 2.638 248 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 248 V C -0.118 176.023 176.094 0.077 0.000 1.052 248 V CA -0.870 61.486 62.300 0.092 0.000 0.885 248 V CB 1.841 33.756 31.823 0.154 0.000 0.999 248 V HN 0.870 nan 8.190 nan 0.000 0.424 249 L N 4.812 126.076 121.223 0.067 0.000 2.426 249 L HA 0.345 4.685 4.340 -0.000 0.000 0.271 249 L C 2.027 178.936 176.870 0.065 0.000 1.169 249 L CA -0.234 54.641 54.840 0.058 0.000 0.836 249 L CB 0.717 42.806 42.059 0.051 0.000 1.112 249 L HN 0.841 nan 8.230 nan 0.000 0.465 250 R N 2.387 122.920 120.500 0.056 0.000 2.105 250 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 250 R C 1.593 177.929 176.300 0.061 0.000 1.135 250 R CA 1.576 57.708 56.100 0.054 0.000 0.967 250 R CB -0.830 29.492 30.300 0.038 0.000 0.861 250 R HN 0.822 nan 8.270 nan 0.000 0.442 251 G N 0.922 109.758 108.800 0.061 0.000 2.501 251 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 251 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 251 G C 1.267 176.262 174.900 0.158 0.000 1.114 251 G CA 0.370 45.519 45.100 0.081 0.000 0.757 251 G HN 0.190 nan 8.290 nan 0.000 0.559 252 K N -0.584 119.889 120.400 0.121 0.000 2.355 252 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 252 K C 1.956 178.580 176.600 0.039 0.000 1.039 252 K CA -0.345 56.000 56.287 0.096 0.000 1.075 252 K CB 0.117 32.651 32.500 0.057 0.000 0.870 252 K HN 0.302 nan 8.250 nan 0.000 0.540 253 L N 1.988 123.254 121.223 0.072 0.000 2.079 253 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 253 L C 2.280 179.181 176.870 0.052 0.000 1.081 253 L CA 1.882 56.760 54.840 0.063 0.000 0.752 253 L CB -0.270 41.837 42.059 0.081 0.000 0.896 253 L HN 0.221 nan 8.230 nan 0.000 0.433 254 Q N -1.340 118.513 119.800 0.088 0.000 2.297 254 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 254 Q C 2.065 178.093 176.000 0.047 0.000 0.962 254 Q CA 1.185 57.051 55.803 0.106 0.000 0.879 254 Q CB -0.031 28.737 28.738 0.051 0.000 0.947 254 Q HN 0.533 nan 8.270 nan 0.000 0.462 255 L N -0.457 120.606 121.223 -0.266 0.000 2.095 255 L HA -0.062 4.278 4.340 -0.000 0.000 0.204 255 L C 2.024 178.704 176.870 -0.317 0.000 1.080 255 L CA 1.140 55.597 54.840 -0.637 0.000 0.759 255 L CB -0.458 40.934 42.059 -1.112 0.000 0.914 255 L HN 0.023 nan 8.230 nan 0.000 0.439 256 V N 0.325 120.091 119.914 -0.246 0.000 2.287 256 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 256 V C 2.603 178.583 176.094 -0.190 0.000 1.053 256 V CA 1.954 64.070 62.300 -0.306 0.000 1.027 256 V CB -1.616 30.033 31.823 -0.289 0.000 0.646 256 V HN 0.629 nan 8.190 nan 0.000 0.447 257 G N -0.919 107.860 108.800 -0.036 0.000 2.422 257 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 257 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 257 G C 1.692 176.646 174.900 0.090 0.000 1.146 257 G CA 1.501 46.644 45.100 0.072 0.000 0.769 257 G HN 0.473 nan 8.290 nan 0.000 0.547 258 T N 1.478 116.110 114.554 0.130 0.000 2.777 258 T HA 0.045 4.395 4.350 -0.000 0.000 0.266 258 T C 2.800 177.445 174.700 -0.092 0.000 1.040 258 T CA 1.480 63.672 62.100 0.153 0.000 1.141 258 T CB -0.295 68.725 68.868 0.252 0.000 0.868 258 T HN 0.361 nan 8.240 nan 0.000 0.444 259 A N 1.223 123.951 122.820 -0.153 0.000 1.929 259 A HA 0.301 4.621 4.320 -0.000 0.000 0.216 259 A C 2.612 180.074 177.584 -0.204 0.000 1.176 259 A CA 1.549 53.450 52.037 -0.227 0.000 0.628 259 A CB -0.952 17.909 19.000 -0.231 0.000 0.816 259 A HN 0.481 nan 8.150 nan 0.000 0.444 260 A N -0.879 121.856 122.820 -0.142 0.000 1.902 260 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 260 A C 2.161 179.729 177.584 -0.027 0.000 1.181 260 A CA 2.211 54.230 52.037 -0.029 0.000 0.623 260 A CB -0.437 18.553 19.000 -0.017 0.000 0.818 260 A HN 0.524 nan 8.150 nan 0.000 0.443 261 M N -1.046 118.496 119.600 -0.096 0.000 2.200 261 M HA 0.041 4.521 4.480 -0.000 0.000 0.265 261 M C 1.815 177.987 176.300 -0.214 0.000 1.066 261 M CA 1.238 56.495 55.300 -0.073 0.000 1.127 261 M CB -0.441 32.195 32.600 0.061 0.000 1.379 261 M HN 0.353 nan 8.290 nan 0.000 0.420 262 L N -0.140 120.712 121.223 -0.618 0.000 2.046 262 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 262 L C 1.988 178.696 176.870 -0.271 0.000 1.077 262 L CA 1.935 56.288 54.840 -0.811 0.000 0.747 262 L CB -0.824 40.678 42.059 -0.927 0.000 0.896 262 L HN 0.396 nan 8.230 nan 0.000 0.432 263 L N -0.708 120.427 121.223 -0.147 0.000 2.056 263 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 263 L C 2.669 179.637 176.870 0.163 0.000 1.078 263 L CA 1.206 56.044 54.840 -0.004 0.000 0.749 263 L CB -0.837 41.207 42.059 -0.025 0.000 0.901 263 L HN 0.388 nan 8.230 nan 0.000 0.433 264 A N -0.793 122.144 122.820 0.195 0.000 1.933 264 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 264 A C 2.487 180.171 177.584 0.167 0.000 1.175 264 A CA 2.105 54.245 52.037 0.171 0.000 0.628 264 A CB -0.599 18.356 19.000 -0.076 0.000 0.814 264 A HN 0.390 nan 8.150 nan 0.000 0.444 265 S N -0.269 115.497 115.700 0.111 0.000 2.368 265 S HA -0.154 4.316 4.470 -0.000 0.000 0.225 265 S C 1.954 176.631 174.600 0.128 0.000 1.030 265 S CA 1.597 59.879 58.200 0.138 0.000 0.999 265 S CB -0.236 63.085 63.200 0.201 0.000 0.844 265 S HN 0.621 nan 8.310 nan 0.000 0.459 266 K N 0.045 120.510 120.400 0.109 0.000 2.097 266 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 266 K C 1.858 178.536 176.600 0.129 0.000 1.049 266 K CA 1.253 57.597 56.287 0.096 0.000 0.933 266 K CB -0.279 32.261 32.500 0.068 0.000 0.717 266 K HN 0.334 nan 8.250 nan 0.000 0.442 267 F N 1.727 121.704 119.950 0.046 0.000 2.084 267 F HA -0.205 4.322 4.527 -0.000 0.000 0.296 267 F C 2.304 178.126 175.800 0.035 0.000 1.111 267 F CA 1.686 59.718 58.000 0.053 0.000 1.224 267 F CB 0.169 39.233 39.000 0.105 0.000 0.991 267 F HN -0.060 nan 8.300 nan 0.000 0.471 268 E N -0.132 120.195 120.200 0.210 0.000 2.290 268 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 268 E C 0.096 176.712 176.600 0.027 0.000 0.948 268 E CA 0.176 56.652 56.400 0.127 0.000 0.895 268 E CB 0.000 29.839 29.700 0.232 0.000 0.865 268 E HN 0.194 nan 8.360 nan 0.000 0.486 269 E N 0.454 120.678 120.200 0.040 0.000 2.249 269 E HA 0.134 4.484 4.350 -0.000 0.000 0.280 269 E C 1.132 177.693 176.600 -0.064 0.000 1.016 269 E CA -0.197 56.215 56.400 0.019 0.000 0.830 269 E CB 1.341 31.087 29.700 0.076 0.000 1.081 269 E HN 0.185 nan 8.360 nan 0.000 0.395 270 I N 1.366 121.847 120.570 -0.148 0.000 2.226 270 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 270 I C 0.456 176.309 176.117 -0.440 0.000 1.100 270 I CA 1.392 62.466 61.300 -0.376 0.000 1.374 270 I CB -0.012 37.642 38.000 -0.577 0.000 1.057 270 I HN 0.406 nan 8.210 nan 0.000 0.413 271 Y N 1.599 121.917 120.300 0.030 0.000 2.837 271 Y HA 0.339 4.889 4.550 -0.000 0.000 0.356 271 Y C -2.175 173.752 175.900 0.046 0.000 1.035 271 Y CA -2.661 55.459 58.100 0.033 0.000 1.165 271 Y CB 0.051 38.530 38.460 0.030 0.000 1.147 271 Y HN -0.012 nan 8.280 nan 0.000 0.628 272 P HA 0.135 nan 4.420 nan 0.000 0.271 272 P C -2.610 174.774 177.300 0.139 0.000 1.218 272 P CA -1.367 61.826 63.100 0.156 0.000 0.780 272 P CB 0.558 32.341 31.700 0.139 0.000 0.901 273 P HA 0.090 nan 4.420 nan 0.000 0.269 273 P C 0.094 177.462 177.300 0.113 0.000 1.209 273 P CA -0.023 63.032 63.100 -0.075 0.000 0.776 273 P CB 0.348 31.654 31.700 -0.657 0.000 0.876 274 E N 0.859 121.089 120.200 0.052 0.000 2.345 274 E HA 0.109 4.459 4.350 -0.000 0.000 0.259 274 E C 0.487 177.207 176.600 0.201 0.000 1.117 274 E CA -0.860 55.608 56.400 0.115 0.000 0.913 274 E CB 0.398 30.137 29.700 0.064 0.000 1.057 274 E HN 0.040 nan 8.360 nan 0.000 0.432 275 V N 1.500 121.524 119.914 0.183 0.000 2.380 275 V HA -0.345 3.775 4.120 -0.000 0.000 0.251 275 V C 2.386 178.610 176.094 0.217 0.000 1.063 275 V CA 2.526 64.955 62.300 0.215 0.000 1.055 275 V CB -1.230 30.661 31.823 0.113 0.000 0.657 275 V HN 0.856 nan 8.190 nan 0.000 0.455 276 A N -0.318 122.586 122.820 0.139 0.000 1.933 276 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 276 A C 2.189 179.862 177.584 0.147 0.000 1.175 276 A CA 1.907 54.019 52.037 0.124 0.000 0.628 276 A CB -0.467 18.573 19.000 0.067 0.000 0.814 276 A HN 0.648 nan 8.150 nan 0.000 0.444 277 E N -1.274 118.971 120.200 0.075 0.000 2.110 277 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 277 E C 1.593 178.196 176.600 0.005 0.000 0.988 277 E CA 1.247 57.650 56.400 0.004 0.000 0.804 277 E CB -0.274 29.277 29.700 -0.248 0.000 0.745 277 E HN 0.714 nan 8.360 nan 0.000 0.458 278 F N 0.198 120.178 119.950 0.049 0.000 2.206 278 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 278 F C 2.248 178.166 175.800 0.196 0.000 1.090 278 F CA 0.590 58.642 58.000 0.086 0.000 1.323 278 F CB -0.339 38.679 39.000 0.031 0.000 1.028 278 F HN -0.132 nan 8.300 nan 0.000 0.492 279 V N -0.835 119.285 119.914 0.343 0.000 2.295 279 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 279 V C 2.083 178.353 176.094 0.294 0.000 1.049 279 V CA 1.993 64.471 62.300 0.295 0.000 1.024 279 V CB -0.893 31.070 31.823 0.232 0.000 0.648 279 V HN 0.355 nan 8.190 nan 0.000 0.447 280 Y N 1.696 122.088 120.300 0.154 0.000 2.165 280 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 280 Y C 2.175 178.182 175.900 0.178 0.000 1.155 280 Y CA 2.119 60.302 58.100 0.137 0.000 1.164 280 Y CB -0.400 38.131 38.460 0.118 0.000 0.978 280 Y HN 0.434 nan 8.280 nan 0.000 0.513 281 I N -1.651 119.046 120.570 0.211 0.000 3.176 281 I HA -0.039 4.131 4.170 -0.000 0.000 0.275 281 I C 1.936 178.243 176.117 0.317 0.000 1.298 281 I CA 1.497 62.916 61.300 0.198 0.000 1.445 281 I CB -1.183 37.018 38.000 0.335 0.000 1.075 281 I HN 0.221 nan 8.210 nan 0.000 0.482 282 T N -3.037 111.678 114.554 0.268 0.000 3.129 282 T HA 0.042 4.392 4.350 -0.000 0.000 0.251 282 T C 0.808 175.483 174.700 -0.041 0.000 1.117 282 T CA 0.391 62.569 62.100 0.131 0.000 1.034 282 T CB -0.612 68.380 68.868 0.207 0.000 0.968 282 T HN 0.429 nan 8.240 nan 0.000 0.526 283 D N 1.729 122.088 120.400 -0.069 0.000 2.718 283 D HA -0.144 4.496 4.640 -0.000 0.000 0.242 283 D C -0.484 175.778 176.300 -0.064 0.000 1.123 283 D CA 0.914 54.848 54.000 -0.111 0.000 0.690 283 D CB -2.086 38.643 40.800 -0.120 0.000 1.059 283 D HN 0.516 nan 8.370 nan 0.000 0.429 284 D N -1.428 118.972 120.400 -0.002 0.000 2.751 284 D HA -0.200 4.440 4.640 -0.000 0.000 0.233 284 D C 1.164 177.424 176.300 -0.067 0.000 1.149 284 D CA 1.414 55.426 54.000 0.019 0.000 0.682 284 D CB -1.322 39.502 40.800 0.039 0.000 1.068 284 D HN 0.495 nan 8.370 nan 0.000 0.429 285 T N -1.593 112.859 114.554 -0.169 0.000 2.821 285 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 285 T C 0.616 175.001 174.700 -0.525 0.000 1.046 285 T CA 1.136 62.980 62.100 -0.427 0.000 1.139 285 T CB 0.069 68.515 68.868 -0.702 0.000 0.871 285 T HN 0.298 nan 8.240 nan 0.000 0.454 286 Y N 0.658 120.977 120.300 0.032 0.000 2.536 286 Y HA 0.474 5.024 4.550 -0.000 0.000 0.347 286 Y C 0.649 176.579 175.900 0.051 0.000 1.000 286 Y CA -1.826 56.295 58.100 0.036 0.000 1.051 286 Y CB 0.905 39.388 38.460 0.038 0.000 1.259 286 Y HN -0.101 nan 8.280 nan 0.000 0.468 287 T N -2.310 112.367 114.554 0.206 0.000 2.816 287 T HA 0.193 4.543 4.350 -0.000 0.000 0.282 287 T C 1.149 175.929 174.700 0.133 0.000 0.993 287 T CA -0.712 61.470 62.100 0.137 0.000 0.994 287 T CB 1.225 70.150 68.868 0.094 0.000 1.025 287 T HN 0.822 nan 8.240 nan 0.000 0.529 288 K N 0.327 120.791 120.400 0.108 0.000 2.103 288 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 288 K C 2.154 178.794 176.600 0.065 0.000 1.048 288 K CA 1.486 57.829 56.287 0.093 0.000 0.930 288 K CB -0.193 32.356 32.500 0.082 0.000 0.716 288 K HN 0.547 nan 8.250 nan 0.000 0.444 289 K N 0.995 121.429 120.400 0.057 0.000 2.097 289 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 289 K C 2.045 178.661 176.600 0.027 0.000 1.049 289 K CA 1.609 57.918 56.287 0.037 0.000 0.933 289 K CB 0.009 32.530 32.500 0.034 0.000 0.717 289 K HN 0.262 nan 8.250 nan 0.000 0.442 290 Q N -0.685 119.140 119.800 0.042 0.000 2.079 290 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 290 Q C 1.994 177.976 176.000 -0.029 0.000 0.974 290 Q CA 1.530 57.343 55.803 0.017 0.000 0.840 290 Q CB 0.038 28.816 28.738 0.065 0.000 0.898 290 Q HN 0.101 nan 8.270 nan 0.000 0.430 291 V N 0.693 120.604 119.914 -0.005 0.000 2.295 291 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 291 V C 2.099 178.163 176.094 -0.049 0.000 1.049 291 V CA 1.302 63.578 62.300 -0.040 0.000 1.024 291 V CB -0.429 31.406 31.823 0.019 0.000 0.648 291 V HN 0.297 nan 8.190 nan 0.000 0.447 292 L N -0.298 120.917 121.223 -0.013 0.000 2.079 292 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 292 L C 2.539 179.411 176.870 0.003 0.000 1.081 292 L CA 1.776 56.614 54.840 -0.004 0.000 0.752 292 L CB -0.988 41.082 42.059 0.019 0.000 0.896 292 L HN 0.251 nan 8.230 nan 0.000 0.433 293 R N -1.779 118.713 120.500 -0.013 0.000 2.073 293 R HA -0.144 4.196 4.340 -0.000 0.000 0.229 293 R C 2.134 178.424 176.300 -0.017 0.000 1.120 293 R CA 1.409 57.495 56.100 -0.023 0.000 0.967 293 R CB -0.340 29.937 30.300 -0.039 0.000 0.862 293 R HN 0.242 nan 8.270 nan 0.000 0.436 294 M N 1.286 120.850 119.600 -0.060 0.000 2.175 294 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 294 M C 1.923 178.151 176.300 -0.119 0.000 1.063 294 M CA 1.638 56.874 55.300 -0.106 0.000 1.119 294 M CB -0.199 32.289 32.600 -0.187 0.000 1.377 294 M HN 0.050 nan 8.290 nan 0.000 0.415 295 E N -1.081 119.055 120.200 -0.105 0.000 2.065 295 E HA -0.354 3.996 4.350 -0.000 0.000 0.201 295 E C 2.036 178.584 176.600 -0.087 0.000 1.016 295 E CA 2.178 58.507 56.400 -0.118 0.000 0.818 295 E CB -0.412 29.230 29.700 -0.097 0.000 0.749 295 E HN 0.796 nan 8.360 nan 0.000 0.453 296 H N -0.667 118.334 119.070 -0.116 0.000 2.321 296 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 296 H C 2.176 177.450 175.328 -0.090 0.000 1.087 296 H CA 1.569 57.560 56.048 -0.095 0.000 1.319 296 H CB -0.038 29.701 29.762 -0.039 0.000 1.379 296 H HN 0.205 nan 8.280 nan 0.000 0.501 297 L N 0.086 121.397 121.223 0.148 0.000 2.017 297 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 297 L C 2.280 179.218 176.870 0.115 0.000 1.073 297 L CA 1.299 56.220 54.840 0.136 0.000 0.745 297 L CB -0.679 41.461 42.059 0.136 0.000 0.894 297 L HN 0.229 nan 8.230 nan 0.000 0.432 298 V N -0.450 119.462 119.914 -0.002 0.000 2.343 298 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 298 V C 2.567 178.564 176.094 -0.161 0.000 1.051 298 V CA 1.959 64.231 62.300 -0.046 0.000 1.036 298 V CB -0.585 31.078 31.823 -0.267 0.000 0.654 298 V HN 0.432 nan 8.190 nan 0.000 0.451 299 L N -0.581 120.440 121.223 -0.336 0.000 2.083 299 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 299 L C 2.581 179.133 176.870 -0.529 0.000 1.083 299 L CA 1.640 56.075 54.840 -0.676 0.000 0.752 299 L CB -0.548 40.835 42.059 -1.127 0.000 0.899 299 L HN 0.303 nan 8.230 nan 0.000 0.433 300 K N -0.603 119.653 120.400 -0.239 0.000 2.025 300 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 300 K C 2.035 178.619 176.600 -0.027 0.000 1.049 300 K CA 1.125 57.381 56.287 -0.052 0.000 0.933 300 K CB -0.297 32.235 32.500 0.055 0.000 0.714 300 K HN 0.070 nan 8.250 nan 0.000 0.438 301 V N 1.831 121.740 119.914 -0.009 0.000 2.515 301 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 301 V C 1.906 177.974 176.094 -0.044 0.000 1.058 301 V CA 1.374 63.658 62.300 -0.028 0.000 1.064 301 V CB -0.282 31.510 31.823 -0.051 0.000 0.675 301 V HN 0.283 nan 8.190 nan 0.000 0.461 302 L N 0.613 121.798 121.223 -0.063 0.000 2.591 302 L HA 0.055 4.395 4.340 -0.000 0.000 0.228 302 L C 1.409 178.235 176.870 -0.074 0.000 1.133 302 L CA 0.822 55.604 54.840 -0.096 0.000 0.880 302 L CB -0.951 40.992 42.059 -0.193 0.000 1.033 302 L HN 0.661 nan 8.230 nan 0.000 0.450 303 T N -3.463 111.077 114.554 -0.022 0.000 3.760 303 T HA -0.338 4.012 4.350 -0.000 0.000 0.366 303 T C 0.419 175.262 174.700 0.238 0.000 0.761 303 T CA 0.769 62.940 62.100 0.118 0.000 1.887 303 T CB -2.671 66.244 68.868 0.080 0.000 1.811 303 T HN 0.391 nan 8.240 nan 0.000 0.749 304 F N -1.404 118.481 119.950 -0.108 0.000 2.914 304 F HA -0.159 4.368 4.527 -0.000 0.000 0.304 304 F C 0.595 176.319 175.800 -0.128 0.000 0.712 304 F CA 1.112 59.040 58.000 -0.119 0.000 1.211 304 F CB -1.494 37.458 39.000 -0.080 0.000 1.515 304 F HN 0.493 nan 8.300 nan 0.000 0.350 305 D N 2.033 122.414 120.400 -0.032 0.000 2.483 305 D HA 0.313 4.953 4.640 -0.000 0.000 0.220 305 D C 1.176 177.370 176.300 -0.177 0.000 1.173 305 D CA -0.003 53.965 54.000 -0.052 0.000 0.964 305 D CB 0.380 41.165 40.800 -0.025 0.000 1.046 305 D HN 0.349 nan 8.370 nan 0.000 0.517 306 L N 0.439 121.525 121.223 -0.229 0.000 2.590 306 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 306 L C 1.377 177.952 176.870 -0.492 0.000 1.099 306 L CA 0.086 54.651 54.840 -0.457 0.000 0.872 306 L CB 0.313 42.046 42.059 -0.544 0.000 1.088 306 L HN 0.156 nan 8.230 nan 0.000 0.479 307 A N 1.358 123.994 122.820 -0.307 0.000 3.063 307 A HA 0.591 4.911 4.320 -0.000 0.000 0.263 307 A C 0.508 178.048 177.584 -0.074 0.000 1.736 307 A CA -0.121 51.795 52.037 -0.202 0.000 1.408 307 A CB -0.663 18.435 19.000 0.164 0.000 1.108 307 A HN 0.199 nan 8.150 nan 0.000 0.621 308 A N 2.361 125.130 122.820 -0.085 0.000 2.312 308 A HA 0.769 5.089 4.320 -0.000 0.000 0.326 308 A C -2.743 174.825 177.584 -0.027 0.000 1.172 308 A CA -1.832 50.192 52.037 -0.023 0.000 0.821 308 A CB 0.410 19.432 19.000 0.036 0.000 1.166 308 A HN 0.424 nan 8.150 nan 0.000 0.493 309 P HA 0.324 nan 4.420 nan 0.000 0.271 309 P C 0.001 177.314 177.300 0.021 0.000 1.218 309 P CA 0.139 63.210 63.100 -0.048 0.000 0.780 309 P CB 0.987 32.677 31.700 -0.017 0.000 0.901 310 T N -2.209 112.332 114.554 -0.021 0.000 2.910 310 T HA 0.298 4.648 4.350 -0.000 0.000 0.287 310 T C 1.041 175.783 174.700 0.071 0.000 1.050 310 T CA -0.735 61.384 62.100 0.031 0.000 1.011 310 T CB 0.481 69.318 68.868 -0.052 0.000 1.195 310 T HN -0.036 nan 8.240 nan 0.000 0.540 311 V N 1.402 121.359 119.914 0.073 0.000 2.407 311 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 311 V C 2.758 178.753 176.094 -0.165 0.000 1.055 311 V CA 2.469 64.792 62.300 0.038 0.000 1.049 311 V CB -1.314 30.560 31.823 0.086 0.000 0.662 311 V HN 1.000 nan 8.190 nan 0.000 0.455 312 N N 0.232 118.672 118.700 -0.433 0.000 2.084 312 N HA -0.228 4.511 4.740 -0.000 0.000 0.190 312 N C 1.900 177.216 175.510 -0.323 0.000 1.030 312 N CA 1.754 54.541 53.050 -0.439 0.000 0.849 312 N CB -0.207 37.929 38.487 -0.585 0.000 1.012 312 N HN 0.541 nan 8.380 nan 0.000 0.423 313 Q N -1.276 118.344 119.800 -0.300 0.000 2.181 313 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 313 Q C 1.549 177.251 176.000 -0.496 0.000 0.980 313 Q CA 1.500 57.083 55.803 -0.365 0.000 0.862 313 Q CB -0.183 28.319 28.738 -0.394 0.000 0.905 313 Q HN 0.457 nan 8.270 nan 0.000 0.429 314 F N 0.020 119.749 119.950 -0.370 0.000 2.163 314 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 314 F C 1.977 177.180 175.800 -0.995 0.000 1.094 314 F CA 0.773 58.407 58.000 -0.610 0.000 1.290 314 F CB -0.302 38.371 39.000 -0.544 0.000 1.017 314 F HN -0.001 nan 8.300 nan 0.000 0.483 315 L N -0.717 120.128 121.223 -0.631 0.000 2.042 315 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 315 L C 2.487 178.575 176.870 -1.305 0.000 1.076 315 L CA 1.725 56.056 54.840 -0.849 0.000 0.749 315 L CB -1.004 40.675 42.059 -0.633 0.000 0.893 315 L HN 0.155 nan 8.230 nan 0.000 0.432 316 T N -0.982 113.046 114.554 -0.877 0.000 2.720 316 T HA -0.246 4.104 4.350 -0.000 0.000 0.268 316 T C 1.884 176.373 174.700 -0.352 0.000 1.037 316 T CA 1.512 63.277 62.100 -0.559 0.000 1.144 316 T CB -0.068 68.622 68.868 -0.296 0.000 0.864 316 T HN 0.413 nan 8.240 nan 0.000 0.444 317 Q N -0.656 118.943 119.800 -0.336 0.000 2.079 317 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 317 Q C 2.116 178.097 176.000 -0.031 0.000 0.974 317 Q CA 1.378 57.081 55.803 -0.166 0.000 0.840 317 Q CB -0.255 28.413 28.738 -0.116 0.000 0.898 317 Q HN 0.697 nan 8.270 nan 0.000 0.430 318 Y N -0.677 119.437 120.300 -0.311 0.000 2.224 318 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 318 Y C 2.063 177.722 175.900 -0.403 0.000 1.146 318 Y CA -0.136 57.685 58.100 -0.465 0.000 1.182 318 Y CB -0.088 38.013 38.460 -0.599 0.000 0.983 318 Y HN 0.109 nan 8.280 nan 0.000 0.524 319 F N 0.156 119.982 119.950 -0.206 0.000 2.192 319 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 319 F C 2.035 177.853 175.800 0.030 0.000 1.079 319 F CA 0.803 58.755 58.000 -0.079 0.000 1.303 319 F CB -1.338 37.671 39.000 0.014 0.000 1.024 319 F HN 0.080 nan 8.300 nan 0.000 0.494 320 L N -0.995 120.361 121.223 0.221 0.000 2.450 320 L HA -0.202 4.138 4.340 -0.000 0.000 0.224 320 L C 1.790 178.711 176.870 0.085 0.000 1.149 320 L CA 0.977 55.907 54.840 0.150 0.000 0.816 320 L CB -0.754 41.375 42.059 0.116 0.000 0.932 320 L HN 0.291 nan 8.230 nan 0.000 0.449 321 H N -0.573 118.518 119.070 0.034 0.000 2.529 321 H HA 0.162 4.718 4.556 -0.000 0.000 0.277 321 H C 0.356 175.742 175.328 0.097 0.000 1.004 321 H CA -0.204 55.856 56.048 0.020 0.000 1.167 321 H CB 0.421 30.137 29.762 -0.076 0.000 1.445 321 H HN 0.464 nan 8.280 nan 0.000 0.554 322 Q N 1.338 121.276 119.800 0.229 0.000 2.314 322 Q HA 0.147 4.487 4.340 -0.000 0.000 0.258 322 Q C -0.146 175.915 176.000 0.102 0.000 0.954 322 Q CA 0.265 56.193 55.803 0.208 0.000 0.890 322 Q CB 1.165 30.025 28.738 0.203 0.000 1.210 322 Q HN 0.280 nan 8.270 nan 0.000 0.410 323 Q N 3.446 123.296 119.800 0.082 0.000 2.490 323 Q HA 0.314 4.654 4.340 -0.000 0.000 0.255 323 Q C -2.176 173.843 176.000 0.032 0.000 0.997 323 Q CA -1.499 54.329 55.803 0.042 0.000 0.709 323 Q CB 1.307 30.064 28.738 0.031 0.000 1.255 323 Q HN 0.527 nan 8.270 nan 0.000 0.486 324 P HA 0.482 nan 4.420 nan 0.000 0.321 324 P C -0.974 176.344 177.300 0.031 0.000 1.304 324 P CA -0.614 62.501 63.100 0.024 0.000 0.759 324 P CB 0.548 32.255 31.700 0.012 0.000 1.385 325 A N 0.891 123.726 122.820 0.025 0.000 2.511 325 A HA 0.239 4.559 4.320 -0.000 0.000 0.242 325 A C 0.350 177.924 177.584 -0.017 0.000 1.069 325 A CA 0.004 52.050 52.037 0.015 0.000 0.763 325 A CB -0.849 18.160 19.000 0.014 0.000 1.001 325 A HN 0.588 nan 8.150 nan 0.000 0.498 326 N N 1.955 120.629 118.700 -0.044 0.000 2.504 326 N HA 0.152 4.892 4.740 -0.000 0.000 0.280 326 N C 0.357 175.774 175.510 -0.155 0.000 1.052 326 N CA -0.521 52.480 53.050 -0.081 0.000 0.887 326 N CB 1.392 39.844 38.487 -0.058 0.000 1.323 326 N HN 0.480 nan 8.380 nan 0.000 0.509 327 C N 2.859 122.031 119.300 -0.213 0.000 2.432 327 C HA -0.008 4.452 4.460 -0.000 0.000 0.280 327 C C 2.301 177.048 174.990 -0.405 0.000 1.353 327 C CA 0.602 59.400 59.018 -0.366 0.000 1.766 327 C CB -0.410 26.989 27.740 -0.568 0.000 1.924 327 C HN 0.712 nan 8.230 nan 0.000 0.509 328 K N 0.460 120.692 120.400 -0.280 0.000 2.025 328 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 328 K C 1.914 178.473 176.600 -0.069 0.000 1.049 328 K CA 1.206 57.413 56.287 -0.133 0.000 0.933 328 K CB -0.277 32.184 32.500 -0.064 0.000 0.714 328 K HN 0.315 nan 8.250 nan 0.000 0.438 329 V N 1.924 121.785 119.914 -0.088 0.000 2.287 329 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 329 V C 2.054 178.095 176.094 -0.088 0.000 1.053 329 V CA 1.871 64.132 62.300 -0.065 0.000 1.027 329 V CB -0.479 31.303 31.823 -0.068 0.000 0.646 329 V HN 0.346 nan 8.190 nan 0.000 0.447 330 E N 0.091 120.121 120.200 -0.283 0.000 2.023 330 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 330 E C 2.469 179.047 176.600 -0.037 0.000 1.003 330 E CA 1.734 57.778 56.400 -0.593 0.000 0.809 330 E CB -0.301 28.950 29.700 -0.748 0.000 0.755 330 E HN 0.478 nan 8.360 nan 0.000 0.449 331 S N 0.770 116.511 115.700 0.069 0.000 2.383 331 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 331 S C 1.872 176.640 174.600 0.279 0.000 1.030 331 S CA 0.723 59.102 58.200 0.299 0.000 1.002 331 S CB -0.193 63.241 63.200 0.390 0.000 0.829 331 S HN 0.131 nan 8.310 nan 0.000 0.467 332 L N 1.679 122.998 121.223 0.159 0.000 2.093 332 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 332 L C 2.296 179.249 176.870 0.138 0.000 1.085 332 L CA 1.777 56.696 54.840 0.132 0.000 0.755 332 L CB -1.045 41.061 42.059 0.077 0.000 0.904 332 L HN 0.234 nan 8.230 nan 0.000 0.435 333 A N -0.678 122.256 122.820 0.190 0.000 1.902 333 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 333 A C 2.224 179.928 177.584 0.201 0.000 1.181 333 A CA 1.987 54.181 52.037 0.262 0.000 0.623 333 A CB -0.500 18.839 19.000 0.566 0.000 0.818 333 A HN 0.476 nan 8.150 nan 0.000 0.443 334 M N -1.606 118.152 119.600 0.264 0.000 2.082 334 M HA -0.164 4.316 4.480 -0.000 0.000 0.258 334 M C 2.220 178.473 176.300 -0.078 0.000 1.069 334 M CA 1.754 57.167 55.300 0.187 0.000 1.102 334 M CB -1.156 31.652 32.600 0.348 0.000 1.336 334 M HN 0.561 nan 8.290 nan 0.000 0.404 335 F N 1.703 121.351 119.950 -0.503 0.000 2.069 335 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 335 F C 2.045 177.532 175.800 -0.522 0.000 1.113 335 F CA 1.657 59.066 58.000 -0.985 0.000 1.214 335 F CB -0.657 37.830 39.000 -0.855 0.000 0.978 335 F HN -0.008 nan 8.300 nan 0.000 0.474 336 L N -0.033 120.844 121.223 -0.577 0.000 2.027 336 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 336 L C 2.872 179.476 176.870 -0.442 0.000 1.074 336 L CA 1.359 55.831 54.840 -0.614 0.000 0.745 336 L CB -1.683 40.165 42.059 -0.352 0.000 0.898 336 L HN 0.334 nan 8.230 nan 0.000 0.433 337 G N -0.628 108.032 108.800 -0.233 0.000 2.442 337 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.219 337 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.219 337 G C 1.499 176.311 174.900 -0.147 0.000 1.141 337 G CA 0.788 45.816 45.100 -0.120 0.000 0.763 337 G HN 0.412 nan 8.290 nan 0.000 0.554 338 E N -0.230 119.845 120.200 -0.208 0.000 2.106 338 E HA 0.008 4.358 4.350 -0.000 0.000 0.192 338 E C 2.540 178.922 176.600 -0.363 0.000 0.984 338 E CA 0.256 56.514 56.400 -0.238 0.000 0.806 338 E CB -0.152 29.439 29.700 -0.180 0.000 0.750 338 E HN 0.436 nan 8.360 nan 0.000 0.458 339 L N 0.776 121.684 121.223 -0.525 0.000 2.079 339 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 339 L C 2.667 179.265 176.870 -0.454 0.000 1.081 339 L CA 1.416 55.947 54.840 -0.514 0.000 0.752 339 L CB -0.536 41.140 42.059 -0.638 0.000 0.896 339 L HN 0.248 nan 8.230 nan 0.000 0.433 340 S N -0.079 115.281 115.700 -0.568 0.000 2.442 340 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 340 S C 1.877 176.292 174.600 -0.307 0.000 1.007 340 S CA 0.860 58.592 58.200 -0.781 0.000 0.965 340 S CB -0.603 62.044 63.200 -0.921 0.000 0.773 340 S HN 0.414 nan 8.310 nan 0.000 0.504 341 L N 0.648 121.728 121.223 -0.238 0.000 2.141 341 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 341 L C 2.437 179.264 176.870 -0.072 0.000 1.094 341 L CA 0.778 55.530 54.840 -0.147 0.000 0.763 341 L CB -0.569 41.350 42.059 -0.233 0.000 0.908 341 L HN 0.324 nan 8.230 nan 0.000 0.437 342 I N -0.620 119.889 120.570 -0.100 0.000 2.315 342 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 342 I C 0.284 176.438 176.117 0.062 0.000 1.117 342 I CA 1.209 62.484 61.300 -0.042 0.000 1.404 342 I CB -0.666 37.242 38.000 -0.153 0.000 1.071 342 I HN 0.227 nan 8.210 nan 0.000 0.419 343 D N 1.400 121.873 120.400 0.122 0.000 2.460 343 D HA 0.367 5.007 4.640 -0.000 0.000 0.232 343 D C 1.097 177.507 176.300 0.183 0.000 1.079 343 D CA -0.028 54.088 54.000 0.194 0.000 0.864 343 D CB 2.087 43.054 40.800 0.279 0.000 1.048 343 D HN -0.010 nan 8.370 nan 0.000 0.523 344 A N 2.398 125.269 122.820 0.084 0.000 1.940 344 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 344 A C 1.032 178.602 177.584 -0.023 0.000 1.176 344 A CA 1.183 53.234 52.037 0.023 0.000 0.631 344 A CB 0.050 19.005 19.000 -0.075 0.000 0.814 344 A HN 0.405 nan 8.150 nan 0.000 0.446 345 D N -1.045 119.336 120.400 -0.032 0.000 2.373 345 D HA 0.354 4.994 4.640 -0.000 0.000 0.227 345 D C -2.166 174.084 176.300 -0.084 0.000 1.091 345 D CA -1.933 52.017 54.000 -0.082 0.000 0.840 345 D CB 1.631 42.385 40.800 -0.077 0.000 1.060 345 D HN 0.111 nan 8.370 nan 0.000 0.502 346 P HA 0.078 nan 4.420 nan 0.000 0.275 346 P C 0.661 177.774 177.300 -0.312 0.000 1.310 346 P CA 0.004 62.920 63.100 -0.306 0.000 0.904 346 P CB 0.098 31.596 31.700 -0.337 0.000 1.381 347 Y N 0.022 120.361 120.300 0.065 0.000 2.439 347 Y HA 0.018 4.567 4.550 -0.000 0.000 0.292 347 Y C 2.377 178.319 175.900 0.071 0.000 1.130 347 Y CA 0.581 58.770 58.100 0.148 0.000 1.254 347 Y CB -0.679 37.847 38.460 0.111 0.000 1.000 347 Y HN -0.160 nan 8.280 nan 0.000 0.554 348 L N 0.123 121.391 121.223 0.076 0.000 2.191 348 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 348 L C 2.006 178.842 176.870 -0.055 0.000 1.103 348 L CA 1.374 56.234 54.840 0.033 0.000 0.769 348 L CB -0.379 41.683 42.059 0.004 0.000 0.908 348 L HN 0.279 nan 8.230 nan 0.000 0.438 349 K N -0.600 119.668 120.400 -0.219 0.000 2.209 349 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 349 K C -0.172 176.212 176.600 -0.361 0.000 1.048 349 K CA 0.903 56.956 56.287 -0.388 0.000 0.940 349 K CB -0.136 31.947 32.500 -0.696 0.000 0.729 349 K HN 0.164 nan 8.250 nan 0.000 0.451 350 Y N 0.900 121.195 120.300 -0.008 0.000 2.342 350 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 350 Y C 0.568 176.469 175.900 0.003 0.000 1.067 350 Y CA -1.082 57.010 58.100 -0.012 0.000 1.128 350 Y CB 0.676 39.141 38.460 0.007 0.000 1.200 350 Y HN -0.177 nan 8.280 nan 0.000 0.464 351 L N 5.020 126.319 121.223 0.128 0.000 2.467 351 L HA 0.081 4.421 4.340 -0.000 0.000 0.270 351 L C -1.350 175.546 176.870 0.044 0.000 1.205 351 L CA -1.390 53.486 54.840 0.060 0.000 0.828 351 L CB 0.508 42.572 42.059 0.009 0.000 1.101 351 L HN 0.480 nan 8.230 nan 0.000 0.479 352 P HA -0.212 nan 4.420 nan 0.000 0.216 352 P C 1.608 178.855 177.300 -0.088 0.000 1.153 352 P CA 1.645 64.786 63.100 0.068 0.000 0.858 352 P CB 0.100 31.927 31.700 0.212 0.000 0.789 353 S N -1.372 114.037 115.700 -0.486 0.000 2.382 353 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 353 S C 1.974 176.561 174.600 -0.023 0.000 1.027 353 S CA 1.524 59.276 58.200 -0.747 0.000 0.991 353 S CB -1.676 60.827 63.200 -1.161 0.000 0.823 353 S HN -0.029 nan 8.310 nan 0.000 0.469 354 V N 1.987 121.851 119.914 -0.085 0.000 2.379 354 V HA -0.011 4.109 4.120 -0.000 0.000 0.245 354 V C 2.464 178.470 176.094 -0.145 0.000 1.044 354 V CA 1.498 63.666 62.300 -0.220 0.000 1.036 354 V CB -0.702 30.939 31.823 -0.303 0.000 0.664 354 V HN 0.480 nan 8.190 nan 0.000 0.453 355 I N 0.722 121.252 120.570 -0.066 0.000 2.226 355 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 355 I C 2.674 178.803 176.117 0.020 0.000 1.100 355 I CA 1.499 62.773 61.300 -0.042 0.000 1.374 355 I CB -0.576 37.436 38.000 0.021 0.000 1.057 355 I HN 0.294 nan 8.210 nan 0.000 0.413 356 A N 0.945 123.813 122.820 0.081 0.000 1.933 356 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 356 A C 2.418 180.252 177.584 0.417 0.000 1.175 356 A CA 1.862 54.006 52.037 0.178 0.000 0.628 356 A CB -1.306 17.723 19.000 0.049 0.000 0.814 356 A HN 0.468 nan 8.150 nan 0.000 0.444 357 G N -0.480 108.545 108.800 0.376 0.000 2.404 357 G HA2 0.024 3.984 3.960 -0.000 0.000 0.215 357 G HA3 0.024 3.984 3.960 -0.000 0.000 0.215 357 G C 1.790 176.679 174.900 -0.018 0.000 1.174 357 G CA 1.424 46.610 45.100 0.144 0.000 0.780 357 G HN 0.777 nan 8.290 nan 0.000 0.537 358 A N 1.267 124.030 122.820 -0.094 0.000 1.883 358 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 358 A C 2.820 180.455 177.584 0.085 0.000 1.186 358 A CA 2.633 54.631 52.037 -0.065 0.000 0.624 358 A CB -0.901 18.016 19.000 -0.139 0.000 0.822 358 A HN 0.857 nan 8.150 nan 0.000 0.444 359 A N -1.637 121.255 122.820 0.120 0.000 1.930 359 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 359 A C 2.024 179.778 177.584 0.282 0.000 1.175 359 A CA 1.531 53.648 52.037 0.133 0.000 0.627 359 A CB -0.647 18.403 19.000 0.083 0.000 0.815 359 A HN 0.626 nan 8.150 nan 0.000 0.443 360 F N 0.471 120.598 119.950 0.295 0.000 2.075 360 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 360 F C 2.220 178.235 175.800 0.360 0.000 1.113 360 F CA 2.181 60.431 58.000 0.417 0.000 1.218 360 F CB -0.852 38.526 39.000 0.629 0.000 0.984 360 F HN 0.512 nan 8.300 nan 0.000 0.472 361 H N -0.323 118.876 119.070 0.216 0.000 2.352 361 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 361 H C 2.038 177.376 175.328 0.017 0.000 1.097 361 H CA 2.266 58.359 56.048 0.076 0.000 1.311 361 H CB -0.564 29.241 29.762 0.071 0.000 1.377 361 H HN 0.309 nan 8.280 nan 0.000 0.504 362 L N 0.222 121.409 121.223 -0.060 0.000 2.093 362 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 362 L C 2.374 179.237 176.870 -0.012 0.000 1.085 362 L CA 1.855 56.669 54.840 -0.043 0.000 0.755 362 L CB -1.292 40.814 42.059 0.079 0.000 0.904 362 L HN 0.419 nan 8.230 nan 0.000 0.435 363 A N -0.998 121.805 122.820 -0.027 0.000 1.929 363 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 363 A C 2.200 179.734 177.584 -0.083 0.000 1.176 363 A CA 1.527 53.556 52.037 -0.012 0.000 0.628 363 A CB -0.802 18.221 19.000 0.037 0.000 0.816 363 A HN 0.423 nan 8.150 nan 0.000 0.444 364 L N -1.815 119.273 121.223 -0.225 0.000 2.056 364 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 364 L C 2.290 179.084 176.870 -0.126 0.000 1.078 364 L CA 2.023 56.719 54.840 -0.240 0.000 0.749 364 L CB -0.706 41.101 42.059 -0.421 0.000 0.901 364 L HN 0.519 nan 8.230 nan 0.000 0.433 365 Y N -0.288 119.834 120.300 -0.297 0.000 2.242 365 Y HA -0.216 4.334 4.550 -0.000 0.000 0.291 365 Y C 2.420 178.257 175.900 -0.106 0.000 1.137 365 Y CA 2.139 60.101 58.100 -0.230 0.000 1.181 365 Y CB -0.529 37.708 38.460 -0.372 0.000 0.989 365 Y HN 0.165 nan 8.280 nan 0.000 0.527 366 T N -0.628 113.931 114.554 0.008 0.000 2.746 366 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 366 T C 1.932 176.599 174.700 -0.055 0.000 1.039 366 T CA 1.809 63.917 62.100 0.014 0.000 1.142 366 T CB -0.539 68.427 68.868 0.163 0.000 0.866 366 T HN 0.190 nan 8.240 nan 0.000 0.444 367 V N 1.307 121.188 119.914 -0.055 0.000 2.500 367 V HA -0.013 4.107 4.120 -0.000 0.000 0.243 367 V C 2.704 178.747 176.094 -0.085 0.000 1.039 367 V CA 1.826 64.094 62.300 -0.054 0.000 1.053 367 V CB -0.508 31.291 31.823 -0.040 0.000 0.695 367 V HN 0.681 nan 8.190 nan 0.000 0.463 368 T N -3.908 110.582 114.554 -0.108 0.000 2.971 368 T HA 0.362 4.712 4.350 -0.000 0.000 0.252 368 T C 1.599 176.219 174.700 -0.133 0.000 1.022 368 T CA 1.086 63.128 62.100 -0.097 0.000 0.980 368 T CB 0.995 69.824 68.868 -0.066 0.000 1.044 368 T HN 0.909 nan 8.240 nan 0.000 0.501 369 G N 1.381 110.039 108.800 -0.237 0.000 2.205 369 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 369 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 369 G C 0.032 174.891 174.900 -0.069 0.000 0.980 369 G CA 0.410 45.315 45.100 -0.325 0.000 0.632 369 G HN 0.710 nan 8.290 nan 0.000 0.533 370 Q N 0.016 119.810 119.800 -0.010 0.000 2.407 370 Q HA 0.676 5.016 4.340 -0.000 0.000 0.214 370 Q C 0.139 176.233 176.000 0.156 0.000 1.043 370 Q CA 0.287 56.132 55.803 0.070 0.000 0.983 370 Q CB 0.968 29.724 28.738 0.029 0.000 1.211 370 Q HN 0.255 nan 8.270 nan 0.000 0.564 371 S N -0.883 114.934 115.700 0.194 0.000 2.667 371 S HA 0.255 4.725 4.470 -0.000 0.000 0.292 371 S C -1.516 173.311 174.600 0.379 0.000 1.126 371 S CA -0.788 57.625 58.200 0.354 0.000 0.881 371 S CB 0.805 64.222 63.200 0.362 0.000 1.132 371 S HN 0.612 nan 8.310 nan 0.000 0.492 372 W N 5.453 126.965 121.300 0.354 0.000 2.589 372 W HA -0.009 4.651 4.660 -0.000 0.000 0.350 372 W C -2.551 174.045 176.519 0.129 0.000 1.201 372 W CA -0.405 57.060 57.345 0.199 0.000 1.225 372 W CB 0.069 29.567 29.460 0.063 0.000 1.226 372 W HN 0.334 nan 8.180 nan 0.000 0.578 373 P HA -0.028 nan 4.420 nan 0.000 0.278 373 P C 0.360 177.514 177.300 -0.243 0.000 1.238 373 P CA 0.190 63.211 63.100 -0.131 0.000 0.794 373 P CB 1.181 32.844 31.700 -0.062 0.000 0.955 374 E N 2.626 122.776 120.200 -0.084 0.000 2.130 374 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 374 E C 1.727 178.274 176.600 -0.088 0.000 0.998 374 E CA 2.501 58.868 56.400 -0.055 0.000 0.806 374 E CB -0.921 28.775 29.700 -0.006 0.000 0.738 374 E HN 0.425 nan 8.360 nan 0.000 0.459 375 S N -0.149 115.513 115.700 -0.063 0.000 2.400 375 S HA -0.152 4.318 4.470 -0.000 0.000 0.232 375 S C 2.038 176.543 174.600 -0.157 0.000 1.025 375 S CA 1.340 59.544 58.200 0.007 0.000 0.993 375 S CB -0.509 62.794 63.200 0.172 0.000 0.808 375 S HN 0.390 nan 8.310 nan 0.000 0.478 376 L N 0.231 121.172 121.223 -0.470 0.000 2.375 376 L HA 0.243 4.583 4.340 -0.000 0.000 0.215 376 L C 2.359 178.978 176.870 -0.418 0.000 1.108 376 L CA 0.415 54.780 54.840 -0.792 0.000 0.830 376 L CB -0.361 40.777 42.059 -1.535 0.000 0.959 376 L HN 0.312 nan 8.230 nan 0.000 0.457 377 I N -0.286 120.139 120.570 -0.242 0.000 2.226 377 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 377 I C 2.651 178.757 176.117 -0.017 0.000 1.100 377 I CA 1.319 62.643 61.300 0.040 0.000 1.374 377 I CB -0.251 37.799 38.000 0.083 0.000 1.057 377 I HN 0.231 nan 8.210 nan 0.000 0.413 378 R N 0.631 121.094 120.500 -0.062 0.000 2.073 378 R HA -0.145 4.194 4.340 -0.000 0.000 0.229 378 R C 2.365 178.627 176.300 -0.064 0.000 1.120 378 R CA 1.112 57.189 56.100 -0.038 0.000 0.967 378 R CB -0.259 30.029 30.300 -0.019 0.000 0.862 378 R HN 0.270 nan 8.270 nan 0.000 0.436 379 K N 0.453 120.773 120.400 -0.133 0.000 2.026 379 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 379 K C 1.957 178.441 176.600 -0.194 0.000 1.048 379 K CA 2.047 58.217 56.287 -0.194 0.000 0.929 379 K CB 0.023 32.318 32.500 -0.341 0.000 0.713 379 K HN 0.280 nan 8.250 nan 0.000 0.439 380 T N -4.326 110.106 114.554 -0.203 0.000 3.039 380 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 380 T C 1.464 175.988 174.700 -0.293 0.000 1.052 380 T CA 0.730 62.679 62.100 -0.251 0.000 1.125 380 T CB 0.324 68.996 68.868 -0.326 0.000 0.908 380 T HN 0.404 nan 8.240 nan 0.000 0.473 381 G N 0.739 109.476 108.800 -0.104 0.000 2.184 381 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 381 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 381 G C 0.053 175.028 174.900 0.125 0.000 0.975 381 G CA 0.317 45.415 45.100 -0.003 0.000 0.642 381 G HN 0.718 nan 8.290 nan 0.000 0.536 382 Y N 1.604 121.982 120.300 0.131 0.000 2.304 382 Y HA 0.475 5.025 4.550 -0.000 0.000 0.327 382 Y C 1.392 177.369 175.900 0.128 0.000 1.209 382 Y CA -0.171 57.967 58.100 0.064 0.000 1.299 382 Y CB 1.134 39.570 38.460 -0.039 0.000 1.249 382 Y HN 0.277 nan 8.280 nan 0.000 0.519 383 T N -1.160 113.474 114.554 0.133 0.000 2.927 383 T HA 0.232 4.582 4.350 -0.000 0.000 0.286 383 T C 0.552 175.130 174.700 -0.203 0.000 1.040 383 T CA -0.947 61.184 62.100 0.052 0.000 1.010 383 T CB 1.235 70.130 68.868 0.045 0.000 1.177 383 T HN 0.399 nan 8.240 nan 0.000 0.546 384 L N 0.529 121.634 121.223 -0.197 0.000 2.127 384 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 384 L C 2.596 179.318 176.870 -0.247 0.000 1.089 384 L CA 1.751 56.395 54.840 -0.327 0.000 0.757 384 L CB -1.480 40.414 42.059 -0.276 0.000 0.899 384 L HN 0.919 nan 8.230 nan 0.000 0.434 385 E N -0.431 119.679 120.200 -0.150 0.000 2.047 385 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 385 E C 2.343 178.864 176.600 -0.132 0.000 0.987 385 E CA 1.583 57.913 56.400 -0.115 0.000 0.799 385 E CB -0.133 29.530 29.700 -0.063 0.000 0.752 385 E HN 0.535 nan 8.360 nan 0.000 0.449 386 S N -0.226 115.391 115.700 -0.138 0.000 2.406 386 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 386 S C 2.036 176.479 174.600 -0.262 0.000 1.020 386 S CA 0.868 58.972 58.200 -0.160 0.000 0.965 386 S CB -0.396 62.736 63.200 -0.113 0.000 0.798 386 S HN 0.306 nan 8.310 nan 0.000 0.488 387 L N 0.866 121.885 121.223 -0.339 0.000 2.418 387 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 387 L C 2.697 179.379 176.870 -0.313 0.000 1.125 387 L CA 0.630 55.222 54.840 -0.412 0.000 0.835 387 L CB -0.378 41.342 42.059 -0.565 0.000 0.953 387 L HN 0.343 nan 8.230 nan 0.000 0.454 388 K N 0.887 121.143 120.400 -0.241 0.000 2.034 388 K HA -0.208 4.111 4.320 -0.000 0.000 0.214 388 K C -0.478 176.038 176.600 -0.140 0.000 1.051 388 K CA 1.893 58.071 56.287 -0.181 0.000 0.931 388 K CB -0.790 31.628 32.500 -0.136 0.000 0.715 388 K HN 0.155 nan 8.250 nan 0.000 0.446 389 P HA -0.206 nan 4.420 nan 0.000 0.214 389 P C 1.639 178.870 177.300 -0.116 0.000 1.163 389 P CA 1.267 64.348 63.100 -0.032 0.000 0.889 389 P CB -0.189 31.550 31.700 0.065 0.000 0.790 390 C N -1.170 117.885 119.300 -0.408 0.000 2.429 390 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 390 C C 2.563 177.357 174.990 -0.327 0.000 1.262 390 C CA 0.559 59.069 59.018 -0.848 0.000 1.733 390 C CB -1.995 25.068 27.740 -1.129 0.000 2.010 390 C HN 0.091 nan 8.230 nan 0.000 0.483 391 L N 1.060 122.142 121.223 -0.236 0.000 2.042 391 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 391 L C 2.441 179.303 176.870 -0.013 0.000 1.076 391 L CA 2.149 56.923 54.840 -0.110 0.000 0.749 391 L CB -0.807 41.162 42.059 -0.150 0.000 0.893 391 L HN 0.313 nan 8.230 nan 0.000 0.432 392 M N -1.170 118.414 119.600 -0.026 0.000 2.080 392 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 392 M C 1.966 178.320 176.300 0.091 0.000 1.068 392 M CA 1.680 57.007 55.300 0.046 0.000 1.109 392 M CB -1.302 31.311 32.600 0.020 0.000 1.342 392 M HN 0.272 nan 8.290 nan 0.000 0.405 393 D N 0.499 120.927 120.400 0.047 0.000 2.084 393 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 393 D C 2.066 178.477 176.300 0.185 0.000 0.990 393 D CA 1.064 55.104 54.000 0.067 0.000 0.826 393 D CB -0.289 40.493 40.800 -0.030 0.000 0.971 393 D HN 0.181 nan 8.370 nan 0.000 0.453 394 L N 0.526 121.878 121.223 0.214 0.000 2.131 394 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 394 L C 2.202 179.214 176.870 0.238 0.000 1.092 394 L CA 1.634 56.613 54.840 0.232 0.000 0.759 394 L CB -0.624 41.498 42.059 0.105 0.000 0.903 394 L HN 0.080 nan 8.230 nan 0.000 0.435 395 H N -1.131 118.015 119.070 0.127 0.000 2.321 395 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 395 H C 2.150 177.566 175.328 0.146 0.000 1.087 395 H CA 1.879 58.021 56.048 0.156 0.000 1.319 395 H CB 0.106 29.925 29.762 0.096 0.000 1.379 395 H HN 0.313 nan 8.280 nan 0.000 0.501 396 Q N -0.290 119.543 119.800 0.055 0.000 2.061 396 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 396 Q C 2.434 178.461 176.000 0.044 0.000 0.984 396 Q CA 1.983 57.771 55.803 -0.024 0.000 0.846 396 Q CB -0.873 27.882 28.738 0.029 0.000 0.902 396 Q HN 0.499 nan 8.270 nan 0.000 0.421 397 T N 0.847 115.482 114.554 0.136 0.000 2.720 397 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 397 T C 1.526 176.323 174.700 0.161 0.000 1.037 397 T CA 1.305 63.499 62.100 0.157 0.000 1.144 397 T CB -0.356 68.626 68.868 0.190 0.000 0.864 397 T HN 0.270 nan 8.240 nan 0.000 0.444 398 Y N 1.511 121.816 120.300 0.008 0.000 2.200 398 Y HA 0.050 4.600 4.550 -0.000 0.000 0.290 398 Y C 2.002 177.917 175.900 0.026 0.000 1.137 398 Y CA 0.523 58.643 58.100 0.032 0.000 1.163 398 Y CB -0.851 37.660 38.460 0.085 0.000 0.988 398 Y HN 0.172 nan 8.280 nan 0.000 0.518 399 L N -0.022 121.162 121.223 -0.066 0.000 2.046 399 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 399 L C 2.056 178.903 176.870 -0.038 0.000 1.077 399 L CA 1.756 56.498 54.840 -0.163 0.000 0.747 399 L CB -0.379 41.531 42.059 -0.247 0.000 0.896 399 L HN 0.041 nan 8.230 nan 0.000 0.432 400 K N -0.499 119.916 120.400 0.024 0.000 2.417 400 K HA 0.165 4.485 4.320 -0.000 0.000 0.196 400 K C 1.811 178.482 176.600 0.118 0.000 1.023 400 K CA 0.387 56.708 56.287 0.056 0.000 1.122 400 K CB 0.362 32.895 32.500 0.055 0.000 0.850 400 K HN 0.199 nan 8.250 nan 0.000 0.521 401 A N 2.442 125.351 122.820 0.149 0.000 1.898 401 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 401 A C -0.650 177.045 177.584 0.185 0.000 1.181 401 A CA 0.999 53.149 52.037 0.189 0.000 0.620 401 A CB -1.090 18.059 19.000 0.248 0.000 0.819 401 A HN 0.120 nan 8.150 nan 0.000 0.442 402 P HA -0.111 nan 4.420 nan 0.000 0.222 402 P C 0.919 178.281 177.300 0.104 0.000 1.147 402 P CA 1.026 64.197 63.100 0.119 0.000 0.790 402 P CB 0.048 31.800 31.700 0.085 0.000 0.780 403 Q N -2.514 117.345 119.800 0.097 0.000 2.402 403 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 403 Q C 0.820 176.870 176.000 0.083 0.000 0.919 403 Q CA 0.283 56.128 55.803 0.070 0.000 0.923 403 Q CB -1.192 27.569 28.738 0.038 0.000 1.048 403 Q HN 0.437 nan 8.270 nan 0.000 0.515 404 H N 0.641 119.739 119.070 0.046 0.000 3.094 404 H HA 0.039 4.595 4.556 -0.000 0.000 0.320 404 H C 1.031 176.386 175.328 0.044 0.000 1.000 404 H CA 0.739 56.813 56.048 0.045 0.000 1.413 404 H CB 0.889 30.681 29.762 0.049 0.000 1.405 404 H HN 0.179 nan 8.280 nan 0.000 0.586 405 A N 5.104 127.893 122.820 -0.052 0.000 1.986 405 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 405 A C 1.024 178.742 177.584 0.224 0.000 1.171 405 A CA 1.211 53.286 52.037 0.064 0.000 0.640 405 A CB -0.029 18.953 19.000 -0.030 0.000 0.811 405 A HN 0.688 nan 8.150 nan 0.000 0.451 406 Q N -0.661 119.444 119.800 0.509 0.000 2.278 406 Q HA 0.486 4.826 4.340 -0.000 0.000 0.257 406 Q C 0.220 176.313 176.000 0.155 0.000 0.928 406 Q CA -0.032 55.934 55.803 0.272 0.000 0.932 406 Q CB 1.487 30.340 28.738 0.192 0.000 1.221 406 Q HN 0.359 nan 8.270 nan 0.000 0.434 407 Q N 0.410 120.280 119.800 0.116 0.000 2.140 407 Q HA 0.197 4.537 4.340 -0.000 0.000 0.227 407 Q C 0.782 176.845 176.000 0.105 0.000 0.798 407 Q CA 0.098 55.967 55.803 0.109 0.000 0.987 407 Q CB 0.877 29.682 28.738 0.112 0.000 1.161 407 Q HN 0.557 nan 8.270 nan 0.000 0.480 408 S N 1.179 116.934 115.700 0.092 0.000 2.383 408 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 408 S C 1.925 176.598 174.600 0.121 0.000 1.030 408 S CA 1.058 59.315 58.200 0.094 0.000 1.002 408 S CB -0.078 63.170 63.200 0.081 0.000 0.829 408 S HN 0.332 nan 8.310 nan 0.000 0.467 409 I N 0.998 121.642 120.570 0.123 0.000 2.202 409 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 409 I C 2.680 179.025 176.117 0.379 0.000 1.091 409 I CA 1.088 62.517 61.300 0.214 0.000 1.368 409 I CB -0.310 37.731 38.000 0.070 0.000 1.058 409 I HN 0.171 nan 8.210 nan 0.000 0.410 410 R N 0.683 121.385 120.500 0.336 0.000 2.094 410 R HA -0.201 4.139 4.340 -0.000 0.000 0.239 410 R C 2.281 178.693 176.300 0.187 0.000 1.137 410 R CA 1.618 57.901 56.100 0.305 0.000 0.943 410 R CB -0.428 30.011 30.300 0.231 0.000 0.850 410 R HN 0.384 nan 8.270 nan 0.000 0.433 411 E N 0.800 121.091 120.200 0.150 0.000 2.049 411 E HA -0.251 4.099 4.350 -0.000 0.000 0.198 411 E C 1.868 178.535 176.600 0.111 0.000 1.007 411 E CA 1.209 57.673 56.400 0.107 0.000 0.809 411 E CB -0.279 29.473 29.700 0.087 0.000 0.749 411 E HN 0.325 nan 8.360 nan 0.000 0.450 412 K N 0.137 120.619 120.400 0.136 0.000 2.074 412 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 412 K C 1.543 178.168 176.600 0.041 0.000 1.048 412 K CA 1.343 57.683 56.287 0.089 0.000 0.926 412 K CB -0.200 32.349 32.500 0.081 0.000 0.713 412 K HN 0.096 nan 8.250 nan 0.000 0.444 413 Y N 0.758 121.077 120.300 0.031 0.000 2.462 413 Y HA 0.110 4.660 4.550 -0.000 0.000 0.293 413 Y C 1.401 177.289 175.900 -0.020 0.000 1.195 413 Y CA 0.281 58.372 58.100 -0.016 0.000 1.276 413 Y CB 0.379 38.724 38.460 -0.192 0.000 1.082 413 Y HN 0.030 nan 8.280 nan 0.000 0.514 414 K N -0.065 120.390 120.400 0.091 0.000 2.243 414 K HA -0.068 4.252 4.320 -0.000 0.000 0.201 414 K C 0.904 177.527 176.600 0.038 0.000 1.051 414 K CA 0.119 56.434 56.287 0.047 0.000 0.970 414 K CB 0.050 32.572 32.500 0.038 0.000 0.755 414 K HN 0.144 nan 8.250 nan 0.000 0.465 415 N N 0.884 119.614 118.700 0.050 0.000 2.479 415 N HA -0.071 4.669 4.740 -0.000 0.000 0.257 415 N C 0.839 176.307 175.510 -0.070 0.000 1.232 415 N CA 0.486 53.529 53.050 -0.011 0.000 0.920 415 N CB 1.342 39.815 38.487 -0.024 0.000 1.105 415 N HN 0.044 nan 8.380 nan 0.000 0.444 416 S N 3.209 118.831 115.700 -0.131 0.000 2.383 416 S HA -0.240 4.230 4.470 -0.000 0.000 0.229 416 S C 1.682 176.057 174.600 -0.375 0.000 1.030 416 S CA 1.455 59.530 58.200 -0.208 0.000 1.002 416 S CB -0.288 62.806 63.200 -0.176 0.000 0.829 416 S HN 0.799 nan 8.310 nan 0.000 0.467 417 K N 0.435 120.577 120.400 -0.429 0.000 2.218 417 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 417 K C 0.407 176.552 176.600 -0.758 0.000 1.046 417 K CA 1.358 57.263 56.287 -0.636 0.000 0.933 417 K CB -0.224 31.803 32.500 -0.788 0.000 0.728 417 K HN 0.602 nan 8.250 nan 0.000 0.454 418 Y N -0.483 119.715 120.300 -0.170 0.000 2.696 418 Y HA 0.213 4.763 4.550 -0.000 0.000 0.260 418 Y C -0.617 175.368 175.900 0.143 0.000 1.165 418 Y CA -0.529 57.578 58.100 0.011 0.000 1.189 418 Y CB -0.125 38.263 38.460 -0.121 0.000 1.180 418 Y HN 0.180 nan 8.280 nan 0.000 0.538 419 H N -1.300 117.803 119.070 0.055 0.000 2.820 419 H HA -0.155 4.401 4.556 -0.000 0.000 0.295 419 H C 1.729 177.086 175.328 0.049 0.000 1.187 419 H CA 0.600 56.673 56.048 0.042 0.000 1.144 419 H CB -1.536 28.254 29.762 0.046 0.000 1.354 419 H HN 0.562 nan 8.280 nan 0.000 0.395 420 G N -0.381 108.480 108.800 0.102 0.000 2.296 420 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.282 420 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.282 420 G C 1.339 176.265 174.900 0.043 0.000 1.014 420 G CA 1.212 46.350 45.100 0.063 0.000 0.812 420 G HN 1.226 nan 8.290 nan 0.000 0.508 421 V N -1.474 118.483 119.914 0.071 0.000 2.828 421 V HA -0.105 4.015 4.120 -0.000 0.000 0.260 421 V C 2.636 178.597 176.094 -0.221 0.000 1.101 421 V CA 2.595 64.885 62.300 -0.017 0.000 1.123 421 V CB -0.687 31.157 31.823 0.034 0.000 0.704 421 V HN 1.188 nan 8.190 nan 0.000 0.493 422 S N 0.233 115.720 115.700 -0.356 0.000 2.515 422 S HA 0.112 4.582 4.470 -0.000 0.000 0.231 422 S C 1.697 176.196 174.600 -0.169 0.000 0.987 422 S CA 1.190 59.049 58.200 -0.568 0.000 0.936 422 S CB -0.617 62.252 63.200 -0.551 0.000 0.766 422 S HN 0.631 nan 8.310 nan 0.000 0.528 423 L N 0.503 121.679 121.223 -0.077 0.000 2.418 423 L HA 0.286 4.626 4.340 -0.000 0.000 0.218 423 L C 0.697 177.575 176.870 0.013 0.000 1.125 423 L CA 0.044 54.877 54.840 -0.012 0.000 0.835 423 L CB -0.458 41.601 42.059 -0.000 0.000 0.953 423 L HN 0.259 nan 8.230 nan 0.000 0.454 424 L N 0.557 121.794 121.223 0.024 0.000 2.483 424 L HA -0.015 4.325 4.340 -0.000 0.000 0.276 424 L C 0.165 177.079 176.870 0.074 0.000 1.213 424 L CA 0.208 55.083 54.840 0.057 0.000 0.843 424 L CB 0.030 42.140 42.059 0.086 0.000 1.107 424 L HN 0.186 nan 8.230 nan 0.000 0.487 425 N N 3.134 121.855 118.700 0.034 0.000 2.444 425 N HA 0.242 4.982 4.740 -0.000 0.000 0.271 425 N C -2.320 173.150 175.510 -0.066 0.000 1.069 425 N CA -1.289 51.748 53.050 -0.021 0.000 0.965 425 N CB 0.664 39.138 38.487 -0.021 0.000 1.092 425 N HN 0.424 nan 8.380 nan 0.000 0.476 426 P HA 0.093 nan 4.420 nan 0.000 0.269 426 P C -2.605 174.625 177.300 -0.116 0.000 1.209 426 P CA -0.945 61.862 63.100 -0.488 0.000 0.776 426 P CB -0.061 30.997 31.700 -1.070 0.000 0.876 427 P HA 0.089 nan 4.420 nan 0.000 0.276 427 P C 0.761 178.184 177.300 0.204 0.000 1.230 427 P CA -0.080 63.101 63.100 0.135 0.000 0.776 427 P CB 0.855 32.692 31.700 0.228 0.000 0.888 428 E N 1.748 122.027 120.200 0.132 0.000 2.208 428 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 428 E C 0.264 177.000 176.600 0.226 0.000 0.988 428 E CA 0.517 56.995 56.400 0.130 0.000 0.828 428 E CB -0.226 29.511 29.700 0.062 0.000 0.763 428 E HN 0.537 nan 8.360 nan 0.000 0.478 429 T N -2.557 112.111 114.554 0.191 0.000 2.903 429 T HA 0.459 4.809 4.350 -0.000 0.000 0.299 429 T C 0.473 175.190 174.700 0.028 0.000 1.093 429 T CA -0.937 61.243 62.100 0.133 0.000 1.002 429 T CB 1.621 70.543 68.868 0.091 0.000 1.127 429 T HN 0.072 nan 8.240 nan 0.000 0.488 430 L N 0.487 121.622 121.223 -0.147 0.000 2.590 430 L HA 0.302 4.642 4.340 -0.000 0.000 0.227 430 L C 0.444 177.176 176.870 -0.231 0.000 1.099 430 L CA -0.223 54.438 54.840 -0.299 0.000 0.872 430 L CB -0.332 41.482 42.059 -0.409 0.000 1.088 430 L HN 0.788 nan 8.230 nan 0.000 0.479 431 N N 1.698 120.350 118.700 -0.080 0.000 2.696 431 N HA -0.159 4.581 4.740 -0.000 0.000 0.256 431 N C -0.504 174.960 175.510 -0.076 0.000 1.031 431 N CA 0.760 53.790 53.050 -0.034 0.000 0.730 431 N CB -1.101 37.411 38.487 0.043 0.000 0.894 431 N HN 0.290 nan 8.380 nan 0.000 0.544 432 L N 0.000 121.171 121.223 -0.087 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 432 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502